Crystallography Open Database

Information card for entry 7114218

Preview

Coordinates	7114218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H33 Cl5 N O P Pd
Calculated formula	C37 H33 Cl5 N O P Pd
SMILES	[Pd]1(Cl)(Cl)[P](c2c([C@@H]3OC([C@H]4[N]13CCC4)(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1.ClC(Cl)Cl
Title of publication	A novel and efficient chiral palladium‒phosphinooxazolidine catalyst for the enantioselective Diels‒Alder reactionElectronic supplementary information (ESI) available: experimental details. See http://www.rsc.org/suppdata/cc/b2/b201625g/
Authors of publication	Nakano, Hiroto; Okuyama, Yuko; Suzuki, Yuichiro; Fujita, Reiko; Kabuto, Chizuko
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	10
Pages of publication	1146
a	10.841 ± 0.003 Å
b	12.86 ± 0.003 Å
c	13.625 ± 0.003 Å
α	100.916 ± 0.003°
β	96.331 ± 0.003°
γ	104.576 ± 0.003°
Cell volume	1780 ± 0.8 Å³
Cell temperature	173.2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for all reflections included in the refinement	0.0334
Goodness-of-fit parameter for all reflections included in the refinement	0.92
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182257 (current)	2016-04-27	cif/7 Fixing some files with wrong Z'	7114218.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7114218.cif
116621	2014-06-13	cif/ Adding structures of 7114216, 7114217, 7114218 via cif-deposit CGI script.	7114218.cif